ChemSpider 2D Image | 8,10-Henicosadiynoic acid | C21H34O2

8,10-Henicosadiynoic acid

  • Molecular FormulaC21H34O2
  • Average mass318.493 Da
  • Monoisotopic mass318.255890 Da
  • ChemSpider ID2040009

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

174063-95-7 [RN]
8,10-Heneicosadiynoic acid [ACD/Index Name]
8,10-Henicosadiinsäure [German] [ACD/IUPAC Name]
8,10-Henicosadiynoic acid [ACD/IUPAC Name]
Acide 8,10-hénicosadiynoïque [French] [ACD/IUPAC Name]
Henicosa-8,10-diynoic acid
"HENICOSA-8,10-DIYNOIC ACID"|"HENICOSA-8,10-DIYNOIC ACID"
8,10-HENEICOSADIYNOICACID
MFCD00190226

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.9±0.1 g/cm3
    Boiling Point: 474.6±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±6.0 kJ/mol
    Flash Point: 224.7±18.7 °C
    Index of Refraction: 1.488
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 8.11
    ACD/LogD (pH 5.5): 6.71
    ACD/BCF (pH 5.5): 47212.34
    ACD/KOC (pH 5.5): 45337.88
    ACD/LogD (pH 7.4): 4.91
    ACD/BCF (pH 7.4): 754.60
    ACD/KOC (pH 7.4): 724.64
    Polar Surface Area: 37 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 39.9±3.0 dyne/cm
    Molar Volume: 336.4±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.25E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001257
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0019195 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.702E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -3.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7770
   Biowin2 (Non-Linear Model)     :   0.7257
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1583  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0429  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6874
   Biowin6 (MITI Non-Linear Model):   0.7165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0154
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000167 Pa (1.25E-006 mm Hg)
  Log Koa (Koawin est  ): 12.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.018 
       Octanol/air (Koa) model:  0.593 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.394 
       Mackay model           :  0.59 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.7389 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.492 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.323E+004
      Log Koc:  4.865 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.000 (BCF = 10)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      313.7  hours   (13.07 days)
    Half-Life from Model Lake :       3572  hours   (148.8 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0981          2.83         1000       
   Water     3.72            360          1000       
   Soil      28.8            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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